N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide

C30H38N6O3 — CID 59989365

About N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide

N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide (PubChem CID 59989365) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide
• PubChem CID: 59989365
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide
• SMILES: CC(=O)NC1Cc2ccc3[nH]c4ccc(cc4c3c2)C/C=C/C[C@@H](C)NC(=O)[C@@H](CCC/N=C(\C)N)NC1=O
• InChI: InChI=1S/C30H38N6O3/c1-18-7-4-5-8-21-10-12-25-23(15-21)24-16-22(11-13-26(24)35-25)17-28(34-20(3)37)30(39)36-27(29(38)33-18)9-6-14-32-19(2)31/h4-5,10-13,15-16,18,27-28,35H,6-9,14,17H2,1-3H3,(H2,31,32)(H,33,38)(H,34,37)(H,36,39)/b5-4+/t18-,27-,28?/m1/s1
• InChIKey: HUSICKLAXSKGGA-KQDXXUCESA-N
• XLogP: 3.02
• TPSA: 141.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

The IUPAC name of N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide (CID 59989365) is N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide.

What is the SMILES notation for N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

The canonical SMILES for N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide is CC(=O)NC1Cc2ccc3[nH]c4ccc(cc4c3c2)C/C=C/C[C@@H](C)NC(=O)[C@@H](CCC/N=C(\C)N)NC1=O.

What is the InChIKey of N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

The InChIKey is HUSICKLAXSKGGA-KQDXXUCESA-N. The full InChI is InChI=1S/C30H38N6O3/c1-18-7-4-5-8-21-10-12-25-23(15-21)24-16-22(11-13-26(24)35-25)17-28(34-20(3)37)30(39)36-27(29(38)33-18)9-6-14-32-19(2)31/h4-5,10-13,15-16,18,27-28,35H,6-9,14,17H2,1-3H3,(H2,31,32)(H,33,38)(H,34,37)(H,36,39)/b5-4+/t18-,27-,28?/m1/s1.

What are the key properties of N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide has a molecular weight of 530.67 g/mol, XLogP of 3.02, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide is sourced from PubChem (CID 59989365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).